ethyl 2-[4-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]amino]phenyl]acetate

C22H27ClN2O6S — CID 100798064

IUPACethyl 2-[4-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)CN(CC)S(=O)(=O)c2ccc(OCC)c(Cl)c2)cc1
InChIInChI=1S/C22H27ClN2O6S/c1-4-25(32(28,29)18-11-12-20(30-5-2)19(23)14-18)15-21(26)24-17-9-7-16(8-10-17)13-22(27)31-6-3/h7-12,14H,4-6,13,15H2,1-3H3,(H,24,26)
InChIKeyUSWHISBNBNXDDE-UHFFFAOYSA-N
MW482.99 g/mol
LogP3.49
Rot. Bonds11

About ethyl 2-[4-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]amino]phenyl]acetate

ethyl 2-[4-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]amino]phenyl]acetate (PubChem CID 100798064) has the molecular formula C22H27ClN2O6S and a molecular weight of 482.99 g/mol. Its IUPAC name is ethyl 2-[4-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]amino]phenyl]acetate
PubChem CID100798064
Molecular FormulaC22H27ClN2O6S
Molecular Weight482.99 g/mol
Exact Mass482.13
IUPAC Nameethyl 2-[4-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)CN(CC)S(=O)(=O)c2ccc(OCC)c(Cl)c2)cc1
InChIInChI=1S/C22H27ClN2O6S/c1-4-25(32(28,29)18-11-12-20(30-5-2)19(23)14-18)15-21(26)24-17-9-7-16(8-10-17)13-22(27)31-6-3/h7-12,14H,4-6,13,15H2,1-3H3,(H,24,26)
InChIKeyUSWHISBNBNXDDE-UHFFFAOYSA-N
XLogP3.49
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]amino]phenyl]acetate with MolForge

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Related Compounds

2-[4-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]amino]phenyl]acetamide
CID 100798066
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-(4-chlorophenyl)acetamide
CID 45373905
ethyl 2-[4-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]phenyl]acetate
CID 100795929
ethyl 2-[4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100795858
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetamide
CID 6461900
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-(2-ethoxyphenyl)acetamide
CID 45373932
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-(4-chloro-2-methylphenyl)acetamide
CID 45373911
ethyl 2-[4-[[2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100791878
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide
CID 100798092
2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(cyanomethyl)phenyl]acetamide
CID 100797095
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-prop-2-enylacetamide
CID 45373876
ethyl 2-[4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]acetate
CID 100794615

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]amino]phenyl]acetate (CID 100798064) is ethyl 2-[4-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)CN(CC)S(=O)(=O)c2ccc(OCC)c(Cl)c2)cc1.
What is the InChIKey of ethyl 2-[4-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]amino]phenyl]acetate?
The InChIKey is USWHISBNBNXDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O6S/c1-4-25(32(28,29)18-11-12-20(30-5-2)19(23)14-18)15-21(26)24-17-9-7-16(8-10-17)13-22(27)31-6-3/h7-12,14H,4-6,13,15H2,1-3H3,(H,24,26).
What are the key properties of ethyl 2-[4-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]amino]phenyl]acetate?
ethyl 2-[4-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]amino]phenyl]acetate has a molecular weight of 482.99 g/mol, XLogP of 3.49, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]amino]phenyl]acetate is sourced from PubChem (CID 100798064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).